ChemSpider 2D Image | Ethyl p-bis(2-hydroxyethyl)aminobenzoate | C13H19NO4

Ethyl p-bis(2-hydroxyethyl)aminobenzoate

  • Molecular FormulaC13H19NO4
  • Average mass253.294 Da
  • Monoisotopic mass253.131409 Da
  • ChemSpider ID123433

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[Bis(2-hydroxyéthyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[bis(2-hydroxyethyl)amino]-, ethyl ester [ACD/Index Name]
Benzoic acid, p-(bis(2-hydroxyethyl)amino)-, ethyl ester
Benzoic acid, p-[bis(2-hydroxy-ethyl)amino]-, ethyl ester
Ethyl 4-[bis(2-hydroxyethyl)amino]benzoate [ACD/IUPAC Name]
Ethyl p-bis(2-hydroxyethyl)aminobenzoate
Ethyl-4-[bis(2-hydroxyethyl)amino]benzoat [German] [ACD/IUPAC Name]
15716-30-0 [RN]
Benzoic acid, 4-(bis(2-hydroxyethyl)amino)-, ethyl ester
Benzoic acid, 4-[bis (2-hydroxyethyl)amino]-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS166725 [DBID]
AIDS-166725 [DBID]
NSC408500 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 441.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 220.9±27.3 °C
Index of Refraction: 1.575
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.52
ACD/KOC (pH 5.5): 102.47
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 102.70
Polar Surface Area: 70 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 209.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1591
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9133
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8201
   Biowin6 (MITI Non-Linear Model):   0.8139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1327
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.0776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7276 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.911E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.546  years  
  Kb Half-Life at pH 7:      75.456  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.310 (BCF = 0.4903)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.386E+008  hours   (2.244E+007 days)
    Half-Life from Model Lake : 5.876E+009  hours   (2.448E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000292        3.26         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 636 hr

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